(3S,5R)-1-(difluoromethylsulfonyl)-3-ethenyl-5-methylpiperidine

C9H15F2NO2S — CID 176956903

IUPAC(3S,5R)-1-(difluoromethylsulfonyl)-3-ethenyl-5-methylpiperidine
SMILESC=C[C@@H]1C[C@@H](C)CN(S(=O)(=O)C(F)F)C1
InChIInChI=1S/C9H15F2NO2S/c1-3-8-4-7(2)5-12(6-8)15(13,14)9(10)11/h3,7-9H,1,4-6H2,2H3/t7-,8-/m1/s1
InChIKeyZRROOAIRZAHPSO-HTQZYQBOSA-N
MW239.29 g/mol
LogP1.68
Rot. Bonds3

About (3S,5R)-1-(difluoromethylsulfonyl)-3-ethenyl-5-methylpiperidine

(3S,5R)-1-(difluoromethylsulfonyl)-3-ethenyl-5-methylpiperidine (PubChem CID 176956903) has the molecular formula C9H15F2NO2S and a molecular weight of 239.29 g/mol. Its IUPAC name is (3S,5R)-1-(difluoromethylsulfonyl)-3-ethenyl-5-methylpiperidine.

Molecular Properties

Compound Name(3S,5R)-1-(difluoromethylsulfonyl)-3-ethenyl-5-methylpiperidine
PubChem CID176956903
Molecular FormulaC9H15F2NO2S
Molecular Weight239.29 g/mol
Exact Mass239.08
IUPAC Name(3S,5R)-1-(difluoromethylsulfonyl)-3-ethenyl-5-methylpiperidine
SMILESC=C[C@@H]1C[C@@H](C)CN(S(=O)(=O)C(F)F)C1
InChIInChI=1S/C9H15F2NO2S/c1-3-8-4-7(2)5-12(6-8)15(13,14)9(10)11/h3,7-9H,1,4-6H2,2H3/t7-,8-/m1/s1
InChIKeyZRROOAIRZAHPSO-HTQZYQBOSA-N
XLogP1.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-(difluoromethylsulfonyl)-3-ethenyl-5-methylpiperidine?
The IUPAC name of (3S,5R)-1-(difluoromethylsulfonyl)-3-ethenyl-5-methylpiperidine (CID 176956903) is (3S,5R)-1-(difluoromethylsulfonyl)-3-ethenyl-5-methylpiperidine.
What is the SMILES notation for (3S,5R)-1-(difluoromethylsulfonyl)-3-ethenyl-5-methylpiperidine?
The canonical SMILES for (3S,5R)-1-(difluoromethylsulfonyl)-3-ethenyl-5-methylpiperidine is C=C[C@@H]1C[C@@H](C)CN(S(=O)(=O)C(F)F)C1.
What is the InChIKey of (3S,5R)-1-(difluoromethylsulfonyl)-3-ethenyl-5-methylpiperidine?
The InChIKey is ZRROOAIRZAHPSO-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H15F2NO2S/c1-3-8-4-7(2)5-12(6-8)15(13,14)9(10)11/h3,7-9H,1,4-6H2,2H3/t7-,8-/m1/s1.
What are the key properties of (3S,5R)-1-(difluoromethylsulfonyl)-3-ethenyl-5-methylpiperidine?
(3S,5R)-1-(difluoromethylsulfonyl)-3-ethenyl-5-methylpiperidine has a molecular weight of 239.29 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-(difluoromethylsulfonyl)-3-ethenyl-5-methylpiperidine is sourced from PubChem (CID 176956903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).